[3-(diethylsulfamoyl)phenyl]boronic acid

• ChemBase ID: 89978
• Molecular Formular: C10H16BNO4S
• Molecular Mass: 257.11434
• Monoisotopic Mass: 257.0893094
• SMILES: S(=O)(=O)(c1cccc(c1)B(O)O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)B(O)O)CC
• InChI: InChI=1S/C10H16BNO4S/c1-3-12(4-2)17(15,16)10-7-5-6-9(8-10)11(13)14/h5-8,13-14H,3-4H2,1-2H3
• InChIKey: PSMCZVAPCNNYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(diethylsulfamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(diethylsulfamoyl)phenylboronic acid
• Synonyms: 3-(N,N-Diethylsulphamoyl)benzeneboronic acid 98%; 3-(N,N-DIETHYLSULPHAMOYL)BENZENEBORONIC ACID

Database IDs

• CAS Number: 871329-58-7
• MDL Number: MFCD07363746
• PubChem SID: 162076833
• PubChem CID: 44119635

CALCULATED PROPERTIES

• Acid pKa: 8.509718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4505779
• LogD (pH = 7.4): 1.418682
• Log P: 1.451
• Molar Refractivity: 62.052 cm^3
• Polarizability: 26.20062 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-123°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%